ChemSpider 2D Image | Boc-NH-PEG2 | C9H19NO4

Boc-NH-PEG2

  • Molecular FormulaC9H19NO4
  • Average mass205.251 Da
  • Monoisotopic mass205.131409 Da
  • ChemSpider ID4390862

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[2-(2-Hydroxyéthoxy)éthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
[2-(2-Hydroxyethoxy)ethyl]carbamic acid 1,1-dimethylethyl ester
139115-91-6 [RN]
2-(2-tert-Butoxycarbonylaminoethoxy)ethanol
2-[2-(boc-amino)ethoxy]ethanol
2-Methyl-2-propanyl [2-(2-hydroxyethoxy)ethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[2-(2-hydroxyethoxy)ethyl]carbamat [German] [ACD/IUPAC Name]
Boc-NH-PEG2
Carbamic acid, N-[2-(2-hydroxyethoxy)ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD04038542 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 332.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±6.0 kJ/mol
    Flash Point: 155.1±22.3 °C
    Index of Refraction: 1.454
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.57
    ACD/KOC (pH 5.5): 47.97
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.57
    ACD/KOC (pH 7.4): 47.97
    Polar Surface Area: 68 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 193.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000235 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.584e+004
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3523e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.616E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3568
   Biowin2 (Non-Linear Model)     :   0.0506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4871
   Biowin6 (MITI Non-Linear Model):   0.5228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2426
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0313 Pa (0.000235 mm Hg)
  Log Koa (Koawin est  ): 11.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.0461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00345 
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.787 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8958 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.757E-005  L/mol-sec
  Kb Half-Life at pH 8:    1250.236  years  
  Kb Half-Life at pH 7: 1.250E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.482E+009  hours   (2.284E+008 days)
    Half-Life from Model Lake : 5.981E+010  hours   (2.492E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13e-006       5.59         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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